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CHEMDIV-ZINC00208700

 MMsINC code: MMs00839971
Type: Neutral
Formula: C18H14N4
SMILES:   n12nc(cc1N=CC(c1ccccc1)=C2N)-c1ccccc1
InChI:   InChI=1/C18H14N4/c19-18-15(13-7-3-1-4-8-13)12-20-17-11-16(21-22(17)18)14-9-5-2-6-10-14/h1-12H,19H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.338 g/mol  logS: -4.82323  SlogP: 3.5505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268457  Sterimol/B1: 3.1842  Sterimol/B2: 3.43658  Sterimol/B3: 3.50626
  Sterimol/B4: 4.85621  Sterimol/L: 17.8067 
 
 Surface and Volume Properties
  Accessible surface: 528.409  Positive charged surface: 297.418  Negative charged surface: 230.991  Volume: 280.75
  Hydrophobic surface: 433.118  Hydrophilic surface: 95.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.